GENERAL INFO

Title: 000255877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1219.46346527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3982 -5.7033 5.6230 8.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6165 -160.5730 -163.2332 10.0550 -4.4745 -6.8881

JOB |

Energies

Energy Value Units
SCF Done: -1219.46346419 Eh
Zero-point correction 0.400171 Eh
Thermal correction to Energy 0.425379 Eh
Thermal correction to Enthalpy 0.426323 Eh
Thermal correction to Gibbs Free Energy 0.340304 Eh
Sum of electronic and zero-point Energies -1219.063293 Eh
Sum of electronic and thermal Energies -1219.038085 Eh
Sum of electronic and thermal Enthalpies -1219.037141 Eh
Sum of electronic and thermal Free Energies -1219.123161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5735 5.9368 -3.7061 8.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7398 -161.3888 -167.0561 -3.6075 3.4088 -4.2477

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